N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine

C19H38N2 — CID 139771496

IUPACN'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCN
InChIInChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyXJVQSCUBWPQLOC-HZJYTTRNSA-N
MW294.53 g/mol
LogP5.31
Rot. Bonds16

About N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine

N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine (PubChem CID 139771496) has the molecular formula C19H38N2 and a molecular weight of 294.53 g/mol. Its IUPAC name is N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine.

Molecular Properties

Compound NameN'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
PubChem CID139771496
Molecular FormulaC19H38N2
Molecular Weight294.53 g/mol
Exact Mass294.30
IUPAC NameN'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCN
InChIInChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyXJVQSCUBWPQLOC-HZJYTTRNSA-N
XLogP5.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.53
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
CID 134205305
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
N-methyloctadeca-9,12-dien-1-amine
CID 72503072

Frequently Asked Questions

What is the IUPAC name of N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The IUPAC name of N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine (CID 139771496) is N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine.
What is the SMILES notation for N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The canonical SMILES for N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine is CCCCC/C=C\C/C=C\CCCCCCCCNCN.
What is the InChIKey of N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The InChIKey is XJVQSCUBWPQLOC-HZJYTTRNSA-N. The full InChI is InChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-.
What are the key properties of N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine has a molecular weight of 294.53 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine is sourced from PubChem (CID 139771496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).